Materials Data on La3CuSiS7 by Materials Project

doi:10.17188/1261894

Title: Materials Data on La3CuSiS7 by Materials Project

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Abstract

La3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-504650

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; La3CuSiS7; Cu-La-S-Si

OSTI Identifier:: 1261894

DOI:: https://doi.org/10.17188/1261894

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                    The Materials Project. Materials Data on La3CuSiS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261894.

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                    The Materials Project. Materials Data on La3CuSiS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261894

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                    The Materials Project. 2020.  
"Materials Data on La3CuSiS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261894.  https://www.osti.gov/servlets/purl/1261894. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1261894,

  title        = {Materials Data on La3CuSiS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.},

  doi          = {10.17188/1261894},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1261894

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